导航

HEAS Data Platform · 材料科学计算数据库

AcYHo4

Alexandria ALEX

Alex-ID: agm005730516 · 空间群: P-1 (#2)

基础信息

化学式
AcYHo4
Alex-ID
agm005730516
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
406.33
ų
晶胞参数 a
10.2529
Å
晶胞参数 b
9.6010
Å
晶胞参数 c
8.7274
Å
α 角
139.07
°
β 角
125.04
°
γ 角
79.57
°

组成

元素组成(原子分数)
组成信息
化学式
AcYHo4
Ac
2.00 · 16.7%
Y
2.00 · 16.7%
Ho
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1206
eV/atom
形成能
0.1190
eV/atom
校正后总能量
-56.3435
eV
原始总能量
-56.3434
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
17.9259
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1422_spg15

分解产物

YHo8 Y5Ho Ac

计算时间

2023-07-31 16:13:36.451014

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005730516).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005730516
data_agm005730516
_cell_length_a     10.25286
_cell_length_b     9.60097
_cell_length_c     8.72738
_cell_angle_alpha  139.07498
_cell_angle_beta   125.04238
_cell_angle_gamma  79.57401
_cell_volume       406.32977
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.67990 0.62303 0.04442 1.00000
  Ac2 Ac 0.32010 0.37697 0.95558 1.00000
  Y1 Y 0.19435 0.26062 0.35307 1.00000
  Y2 Y 0.80565 0.73938 0.64693 1.00000
  Ho1 Ho 0.88423 0.15641 0.34380 1.00000
  Ho2 Ho 0.56912 0.27873 0.35088 1.00000
  Ho3 Ho 0.91776 0.24572 0.84394 1.00000
  Ho4 Ho 0.61608 0.13842 0.85430 1.00000
  Ho5 Ho 0.11577 0.84359 0.65620 1.00000
  Ho6 Ho 0.43088 0.72127 0.64912 1.00000
  Ho7 Ho 0.08224 0.75428 0.15606 1.00000
  Ho8 Ho 0.38392 0.86158 0.14570 1.00000
获取直接链接